1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine

C15H22BrNO — CID 105005702

IUPAC1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NCC)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H22BrNO/c1-5-11(3)9-14(17-6-2)12-7-8-15(18-4)13(16)10-12/h7-8,10,14,17H,3,5-6,9H2,1-2,4H3
InChIKeyWRQMEWKCDVFCGG-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.46
Rot. Bonds7

About 1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine

1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine (PubChem CID 105005702) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine
PubChem CID105005702
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine
SMILESC=C(CC)CC(NCC)c1ccc(OC)c(Br)c1
InChIInChI=1S/C15H22BrNO/c1-5-11(3)9-14(17-6-2)12-7-8-15(18-4)13(16)10-12/h7-8,10,14,17H,3,5-6,9H2,1-2,4H3
InChIKeyWRQMEWKCDVFCGG-UHFFFAOYSA-N
XLogP4.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(3-bromo-4-methoxyphenyl)-N-ethylethanamine
CID 164536532
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-ethyl-3-methylidenepentan-1-amine
CID 105006031
1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methoxybutan-1-amine
CID 105054751
1-(3-bromo-4-methoxyphenyl)-2-(3-ethoxycyclobutyl)-N-ethylethanamine
CID 103162864
1-(3-bromo-4-methoxyphenyl)-2-(3-bromophenyl)-N-ethylethanamine
CID 63509459
1-(3-bromo-4-methoxyphenyl)-N-ethyl-2-(1-methoxycyclobutyl)ethanamine
CID 103556204
N-[(3-bromo-4-methoxyphenyl)-(3,4-dimethylphenyl)methyl]ethanamine
CID 43487806
1-(3-bromo-4-methoxyphenyl)-2-methyl-N-propylprop-2-en-1-amine
CID 105005152
1-(3,4-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43200497
1-(3-bromo-4-methoxyphenyl)-2-(3-chloro-4-pyridinyl)-N-ethylethanamine
CID 115984917
2-(3,4-dimethoxyphenyl)-2-(ethylamino)ethanol
CID 61048531
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-N-ethylpropan-1-amine
CID 104658275

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine (CID 105005702) is 1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine is C=C(CC)CC(NCC)c1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine?
The InChIKey is WRQMEWKCDVFCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-5-11(3)9-14(17-6-2)12-7-8-15(18-4)13(16)10-12/h7-8,10,14,17H,3,5-6,9H2,1-2,4H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine?
1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine has a molecular weight of 312.25 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)-N-ethyl-3-methylidenepentan-1-amine is sourced from PubChem (CID 105005702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).